bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane

C19H14BF7 — CID 177045543

IUPACbis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane
SMILESCc1c(F)cc(F)c(B(C2(F)C=CC=C(F)C2)C2(F)C=CC=C(F)C2)c1F
InChIInChI=1S/C19H14BF7/c1-11-14(23)8-15(24)16(17(11)25)20(18(26)6-2-4-12(21)9-18)19(27)7-3-5-13(22)10-19/h2-8H,9-10H2,1H3
InChIKeySEVKOJUEKASIIF-UHFFFAOYSA-N
MW386.12 g/mol
LogP5.24
Rot. Bonds3

About bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane

bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane (PubChem CID 177045543) has the molecular formula C19H14BF7 and a molecular weight of 386.12 g/mol. Its IUPAC name is bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane.

Molecular Properties

Compound Namebis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane
PubChem CID177045543
Molecular FormulaC19H14BF7
Molecular Weight386.12 g/mol
Exact Mass386.11
IUPAC Namebis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane
SMILESCc1c(F)cc(F)c(B(C2(F)C=CC=C(F)C2)C2(F)C=CC=C(F)C2)c1F
InChIInChI=1S/C19H14BF7/c1-11-14(23)8-15(24)16(17(11)25)20(18(26)6-2-4-12(21)9-18)19(27)7-3-5-13(22)10-19/h2-8H,9-10H2,1H3
InChIKeySEVKOJUEKASIIF-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.12
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane?
The IUPAC name of bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane (CID 177045543) is bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane.
What is the SMILES notation for bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane?
The canonical SMILES for bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane is Cc1c(F)cc(F)c(B(C2(F)C=CC=C(F)C2)C2(F)C=CC=C(F)C2)c1F.
What is the InChIKey of bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane?
The InChIKey is SEVKOJUEKASIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BF7/c1-11-14(23)8-15(24)16(17(11)25)20(18(26)6-2-4-12(21)9-18)19(27)7-3-5-13(22)10-19/h2-8H,9-10H2,1H3.
What are the key properties of bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane?
bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane has a molecular weight of 386.12 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,4,6-trifluoro-3-methylphenyl)borane is sourced from PubChem (CID 177045543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).